2,2-difluoroethyl 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate

C11H17F2NO3 — CID 167362832

IUPAC2,2-difluoroethyl 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCC(C)(C)C1=NOC(C)(C(=O)OCC(F)F)C1
InChIInChI=1S/C11H17F2NO3/c1-10(2,3)7-5-11(4,17-14-7)9(15)16-6-8(12)13/h8H,5-6H2,1-4H3
InChIKeyGEQHMKRFTQWKJN-UHFFFAOYSA-N
MW249.26 g/mol
LogP2.38
Rot. Bonds3

About 2,2-difluoroethyl 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate

2,2-difluoroethyl 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 167362832) has the molecular formula C11H17F2NO3 and a molecular weight of 249.26 g/mol. Its IUPAC name is 2,2-difluoroethyl 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate
PubChem CID167362832
Molecular FormulaC11H17F2NO3
Molecular Weight249.26 g/mol
Exact Mass249.12
IUPAC Name2,2-difluoroethyl 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCC(C)(C)C1=NOC(C)(C(=O)OCC(F)F)C1
InChIInChI=1S/C11H17F2NO3/c1-10(2,3)7-5-11(4,17-14-7)9(15)16-6-8(12)13/h8H,5-6H2,1-4H3
InChIKeyGEQHMKRFTQWKJN-UHFFFAOYSA-N
XLogP2.38
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 11401186
ethyl 3-tert-butyl-5-(2,2-difluoro-3,3-dimethylcyclopropyl)-4H-1,2-oxazole-5-carboxylate
CID 167362737
2,2-difluoropropyl 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 167362747
2,2-difluoropropyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
CID 167362753
2,2-difluoroethyl 3-tert-butyl-5-ethyl-4H-1,2-oxazole-5-carboxylate
CID 167362759
ethyl 5-ethyl-4-fluoro-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
CID 167362776
2,2,2-trifluoroethyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
CID 167362783
Ethyl 3-tert-butyl-4-(trifluoromethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 167362784
2-fluoroethyl 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 167362785
ethyl 3-tert-butyl-5-(3-ethyl-2,2-difluorocyclopropyl)-4H-1,2-oxazole-5-carboxylate
CID 167362790
3,3,3-trifluoropropyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
CID 167362803
2,2-difluoropropyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
CID 167362811

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of 2,2-difluoroethyl 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate (CID 167362832) is 2,2-difluoroethyl 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate is CC(C)(C)C1=NOC(C)(C(=O)OCC(F)F)C1.
What is the InChIKey of 2,2-difluoroethyl 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is GEQHMKRFTQWKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO3/c1-10(2,3)7-5-11(4,17-14-7)9(15)16-6-8(12)13/h8H,5-6H2,1-4H3.
What are the key properties of 2,2-difluoroethyl 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate?
2,2-difluoroethyl 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 249.26 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 167362832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).